(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid

C20H27FN2O4 — CID 56759819

IUPAC(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N2CCC(O)CC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C20H27FN2O4/c1-3-20(19(26)27)12-16(18(25)23-10-8-15(24)9-11-23)17(22(20)2)13-4-6-14(21)7-5-13/h4-7,15-17,24H,3,8-12H2,1-2H3,(H,26,27)/t16-,17-,20-/m0/s1
InChIKeyYLELNIGPWBBXAM-ZWOKBUDYSA-N
MW378.44 g/mol
LogP2.04
Rot. Bonds4

About (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56759819) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56759819
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N2CCC(O)CC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C20H27FN2O4/c1-3-20(19(26)27)12-16(18(25)23-10-8-15(24)9-11-23)17(22(20)2)13-4-6-14(21)7-5-13/h4-7,15-17,24H,3,8-12H2,1-2H3,(H,26,27)/t16-,17-,20-/m0/s1
InChIKeyYLELNIGPWBBXAM-ZWOKBUDYSA-N
XLogP2.04
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,4R,5S)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 133122497
(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56758591
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56743546
(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133114121
(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56751331
(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
CID 42544161
1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402132
(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133120103
(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 56744434
(5S,6R)-6-(4-fluorophenyl)-1-methyl-5-(morpholine-4-carbonyl)piperidin-2-one
CID 97457697

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56759819) is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)N2CCC(O)CC2)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YLELNIGPWBBXAM-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-3-20(19(26)27)12-16(18(25)23-10-8-15(24)9-11-23)17(22(20)2)13-4-6-14(21)7-5-13/h4-7,15-17,24H,3,8-12H2,1-2H3,(H,26,27)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 378.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56759819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).